Prédictions des Structures, des Densités et des Chaleurs de Formation des Molécules: RDX, HMX,TNT, FOX-7 et CL-20

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Authors
  1. Abou-Rachid, H.
  2. Lafleur-Lambert, X.
  3. Lussier, L.-S.
  4. Ammon, H.L.
  5. Brisson, J.
Corporate Authors
Defence R&D Canada - Valcartier, Valcartier QUE (CAN)
Abstract
Five model energetic materials were selected: cyclotrimethylene trinitramine (RDX), cyclotetramethylene tetranitramine (HMX), trinitrotoluene (TNT), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 1,1-diamino-2,2-dinitroethylene (FOX-7). Simulations of the crystal polymorphs of these compounds were performed using the MOLPAK program. Comparisons will be made with known crystal structures from the literature, to evaluate the predictive capabilities of this approach. Calculation of accurate heats of formation, from semi-empirical to purely first-principles methods, will also be discusse

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Report Number
DRDC-VALCARTIER-TR-2006-550 — Technical Report
Date of publication
01 Dec 2006
Number of Pages
58
DSTKIM No
CA028702
CANDIS No
526772
Format(s):
CD ROM

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